Hi all
Recently started using QE.
I have query on 'alat' units from input file to output in 'vc-relax'.
Input alat= 8.04590 and the vc-relaxed file the alat is about 15.
Both input and out put are copied below.
I know the vc-relax will do full relaxation of cell parameters. But changing
the value to almost 'double'? I have a doubt, if it is converting some units in
out put?
Can anyone help me to understand?
------------------------------------------------
My input parameters (partly: relevant to question)
&SYSTEM
degauss = 2.0000000000d-02
ecutrho = 3.6000000000d+02
ecutwfc = 4.5000000000d+01
ibrav = 0
A = 8.04590
nat = 10
nosym = .true.
ntyp = 4
occupations = 'smearing'
smearing = 'cold'
input_dft='PBE'
/
&ELECTRONS
conv_thr = 1.0000000000d-08
electron_maxstep = 1080
mixing_beta = 4.0000000000d-01
/
&ions
ion_dynamics = 'bfgs'
/
&CELL
cell_dynamics = 'bfgs'
cell_dofree = 'all'
/
CELL_PARAMETERS {alat}
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.500000000000000 0.500000000000000 0.622894890565381
ATOMIC_SPECIES
OUTPUT (from vc-relaxed)
CELL_PARAMETERS (alat= 15.20454743)
0.907043787 -0.000224450 0.000167008
-0.000224449 0.907044034 0.000167012
0.453512311 0.453512433 0.639596537
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